1,3-dimethyl-N-[2-(oxan-2-yl)ethyl]-2,4-dioxopyrimidine-5-sulfonamide

C13H21N3O5S — CID 154837421

IUPAC1,3-dimethyl-N-[2-(oxan-2-yl)ethyl]-2,4-dioxopyrimidine-5-sulfonamide
SMILESCn1cc(S(=O)(=O)NCCC2CCCCO2)c(=O)n(C)c1=O
InChIInChI=1S/C13H21N3O5S/c1-15-9-11(12(17)16(2)13(15)18)22(19,20)14-7-6-10-5-3-4-8-21-10/h9-10,14H,3-8H2,1-2H3
InChIKeyAICFFHOEMWPILQ-UHFFFAOYSA-N
MW331.39 g/mol
LogP-0.68
Rot. Bonds5

About 1,3-dimethyl-N-[2-(oxan-2-yl)ethyl]-2,4-dioxopyrimidine-5-sulfonamide

1,3-dimethyl-N-[2-(oxan-2-yl)ethyl]-2,4-dioxopyrimidine-5-sulfonamide (PubChem CID 154837421) has the molecular formula C13H21N3O5S and a molecular weight of 331.39 g/mol. Its IUPAC name is 1,3-dimethyl-N-[2-(oxan-2-yl)ethyl]-2,4-dioxopyrimidine-5-sulfonamide.

Molecular Properties

Compound Name1,3-dimethyl-N-[2-(oxan-2-yl)ethyl]-2,4-dioxopyrimidine-5-sulfonamide
PubChem CID154837421
Molecular FormulaC13H21N3O5S
Molecular Weight331.39 g/mol
Exact Mass331.12
IUPAC Name1,3-dimethyl-N-[2-(oxan-2-yl)ethyl]-2,4-dioxopyrimidine-5-sulfonamide
SMILESCn1cc(S(=O)(=O)NCCC2CCCCO2)c(=O)n(C)c1=O
InChIInChI=1S/C13H21N3O5S/c1-15-9-11(12(17)16(2)13(15)18)22(19,20)14-7-6-10-5-3-4-8-21-10/h9-10,14H,3-8H2,1-2H3
InChIKeyAICFFHOEMWPILQ-UHFFFAOYSA-N
XLogP-0.68
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N,1,3-trimethyl-2,4-dioxo-N-(oxolan-2-ylmethyl)pyrimidine-5-sulfonamide
CID 131931431
2,5-dibromo-4-methyl-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide
CID 103990940
4-cyano-2-methyl-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide
CID 103990968
2-amino-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 61125684
2-bromo-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 51076370
4-amino-2-methyl-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 61127442
N-(5-hydroxypentyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 107319460
1,3-dimethyl-2,4-dioxo-N-[(E)-pent-3-enyl]pyrimidine-5-sulfonamide
CID 113236593
4-bromo-3-methyl-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide
CID 103990999
2-bromo-5-(hydroxymethyl)-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide
CID 106014412
5-(ethylaminomethyl)-N-[2-(oxan-2-yl)ethyl]thiophene-2-sulfonamide
CID 106094372
1,3-dimethyl-N-(2-methylcyclohexyl)-2,4-dioxopyrimidine-5-sulfonamide
CID 16833757

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-N-[2-(oxan-2-yl)ethyl]-2,4-dioxopyrimidine-5-sulfonamide?
The IUPAC name of 1,3-dimethyl-N-[2-(oxan-2-yl)ethyl]-2,4-dioxopyrimidine-5-sulfonamide (CID 154837421) is 1,3-dimethyl-N-[2-(oxan-2-yl)ethyl]-2,4-dioxopyrimidine-5-sulfonamide.
What is the SMILES notation for 1,3-dimethyl-N-[2-(oxan-2-yl)ethyl]-2,4-dioxopyrimidine-5-sulfonamide?
The canonical SMILES for 1,3-dimethyl-N-[2-(oxan-2-yl)ethyl]-2,4-dioxopyrimidine-5-sulfonamide is Cn1cc(S(=O)(=O)NCCC2CCCCO2)c(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-N-[2-(oxan-2-yl)ethyl]-2,4-dioxopyrimidine-5-sulfonamide?
The InChIKey is AICFFHOEMWPILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5S/c1-15-9-11(12(17)16(2)13(15)18)22(19,20)14-7-6-10-5-3-4-8-21-10/h9-10,14H,3-8H2,1-2H3.
What are the key properties of 1,3-dimethyl-N-[2-(oxan-2-yl)ethyl]-2,4-dioxopyrimidine-5-sulfonamide?
1,3-dimethyl-N-[2-(oxan-2-yl)ethyl]-2,4-dioxopyrimidine-5-sulfonamide has a molecular weight of 331.39 g/mol, XLogP of -0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-N-[2-(oxan-2-yl)ethyl]-2,4-dioxopyrimidine-5-sulfonamide is sourced from PubChem (CID 154837421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).